Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 12
Phonon raw data: mp-14246-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14246/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [    12.5894904000000007,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.5894904000000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.5894904000000007 ] # c
points:
- symbol: Al # 1
  coordinates: [  0.6435822700000000,  0.6251268100000000,  0.3029501100000000 ]
  mass: 26.981539
- symbol: Al # 2
  coordinates: [  0.6970498899999999,  0.3564177300000000,  0.3748731900000000 ]
  mass: 26.981539
- symbol: Al # 3
  coordinates: [  0.1970498900000000,  0.1435822700000000,  0.6251268100000000 ]
  mass: 26.981539
- symbol: Al # 4
  coordinates: [  0.3029501100000000,  0.8564177300000000,  0.1251268100000000 ]
  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.1435822700000000,  0.6251268100000000,  0.1970498900000000 ]
  mass: 26.981539
- symbol: Al # 6
  coordinates: [  0.1251268100000000,  0.3029501100000000,  0.8564177300000000 ]
  mass: 26.981539
- symbol: Al # 7
  coordinates: [  0.6251268100000000,  0.1970498900000000,  0.1435822700000000 ]
  mass: 26.981539
- symbol: Al # 8
  coordinates: [  0.3564177300000000,  0.3748731900000000,  0.6970498899999999 ]
  mass: 26.981539
- symbol: Al # 9
  coordinates: [  0.3748731900000000,  0.6970498899999999,  0.3564177300000000 ]
  mass: 26.981539
- symbol: Al # 10
  coordinates: [  0.8564177300000000,  0.1251268100000000,  0.3029501100000000 ]
  mass: 26.981539
- symbol: Al # 11
  coordinates: [  0.6435822700000000,  0.8748731900000000,  0.8029501100000001 ]
  mass: 26.981539
- symbol: Al # 12
  coordinates: [  0.8748731900000000,  0.8029501100000001,  0.6435822700000000 ]
  mass: 26.981539
- symbol: Al # 13
  coordinates: [  0.1970498900000000,  0.3564177300000000,  0.1251268100000000 ]
  mass: 26.981539
- symbol: Al # 14
  coordinates: [  0.1251268100000000,  0.1970498900000000,  0.3564177300000000 ]
  mass: 26.981539
- symbol: Al # 15
  coordinates: [  0.3564177300000000,  0.1251268100000000,  0.1970498900000000 ]
  mass: 26.981539
- symbol: Al # 16
  coordinates: [  0.1435822700000000,  0.8748731900000000,  0.6970498899999999 ]
  mass: 26.981539
- symbol: Al # 17
  coordinates: [  0.6251268100000000,  0.3029501100000000,  0.6435822700000000 ]
  mass: 26.981539
- symbol: Al # 18
  coordinates: [  0.8029501100000001,  0.6435822700000000,  0.8748731900000000 ]
  mass: 26.981539
- symbol: Al # 19
  coordinates: [  0.3748731900000000,  0.8029501100000001,  0.8564177300000000 ]
  mass: 26.981539
- symbol: Al # 20
  coordinates: [  0.8748731900000000,  0.6970498899999999,  0.1435822700000000 ]
  mass: 26.981539
- symbol: Al # 21
  coordinates: [  0.8564177300000000,  0.3748731900000000,  0.8029501100000001 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.6970498899999999,  0.1435822700000000,  0.8748731900000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.8029501100000001,  0.8564177300000000,  0.3748731900000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.3029501100000000,  0.6435822700000000,  0.6251268100000000 ]
  mass: 26.981539
- symbol: S  # 25
  coordinates: [  0.7311102600000000,  0.5263008800000000,  0.4224498600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.7688897400000000,  0.4736991200000000,  0.9224498600000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.9224498600000000,  0.7688897400000000,  0.4736991200000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.4736991200000000,  0.9224498600000000,  0.7688897400000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.0263008800000000,  0.0775501400000000,  0.2688897400000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.4224498600000000,  0.7311102600000000,  0.5263008800000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5263008800000000,  0.4224498600000000,  0.7311102600000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5775501400000000,  0.2311102600000000,  0.9736991200000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.0775501400000000,  0.2688897400000000,  0.0263008800000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.9736991200000000,  0.5775501400000000,  0.2311102600000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.2688897400000000,  0.0263008800000000,  0.0775501400000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2311102600000000,  0.9736991200000000,  0.5775501400000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3630490000000000,  0.2909813800000000,  0.1279623900000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1279623900000000,  0.3630490000000000,  0.2909813800000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.2909813800000000,  0.1279623900000000,  0.3630490000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2090186200000000,  0.8720376100000000,  0.8630490000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.6279623900000000,  0.1369510000000000,  0.7090186200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7090186200000000,  0.6279623900000000,  0.1369510000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3720376100000000,  0.6369510000000000,  0.7909813800000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8720376100000000,  0.8630490000000000,  0.2090186200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.7909813800000000,  0.3720376100000000,  0.6369510000000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.8630490000000000,  0.2090186200000000,  0.8720376100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6369510000000000,  0.7909813800000000,  0.3720376100000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1369510000000000,  0.7090186200000000,  0.6279623900000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.6369510000000000,  0.7090186200000000,  0.8720376100000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8720376100000000,  0.6369510000000000,  0.7090186200000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.7090186200000000,  0.8720376100000000,  0.6369510000000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7909813800000000,  0.1279623900000000,  0.1369510000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.3720376100000000,  0.8630490000000000,  0.2909813800000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2909813800000000,  0.3720376100000000,  0.8630490000000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6279623900000000,  0.3630490000000000,  0.2090186200000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.1279623900000000,  0.1369510000000000,  0.7909813800000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2090186200000000,  0.6279623900000000,  0.3630490000000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.1369510000000000,  0.7909813800000000,  0.1279623900000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.3630490000000000,  0.2090186200000000,  0.6279623900000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.8630490000000000,  0.2909813800000000,  0.3720376100000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.2311102600000000,  0.5263008800000000,  0.0775501400000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.0775501400000000,  0.2311102600000000,  0.5263008800000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.5263008800000000,  0.0775501400000000,  0.2311102600000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.2688897400000000,  0.4736991200000000,  0.5775501400000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.5775501400000000,  0.2688897400000000,  0.4736991200000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.4736991200000000,  0.5775501400000000,  0.2688897400000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.4224498600000000,  0.7688897400000000,  0.0263008800000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.9224498600000000,  0.7311102600000000,  0.9736991200000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.0263008800000000,  0.4224498600000000,  0.7688897400000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.7311102600000000,  0.9736991200000000,  0.9224498600000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.7688897400000000,  0.0263008800000000,  0.4224498600000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.9736991200000000,  0.9224498600000000,  0.7311102600000000 ]
  mass: 32.065000
- symbol: Ba # 73
  coordinates: [  0.3725513500000000,  0.1274486500000000,  0.8725513499999999 ]
  mass: 137.327000
- symbol: Ba # 74
  coordinates: [  0.1274486500000000,  0.8725513499999999,  0.3725513500000000 ]
  mass: 137.327000
- symbol: Ba # 75
  coordinates: [  0.8725513499999999,  0.3725513500000000,  0.1274486500000000 ]
  mass: 137.327000
- symbol: Ba # 76
  coordinates: [  0.6274486500000001,  0.6274486500000001,  0.6274486500000001 ]
  mass: 137.327000
- symbol: Ba # 77
  coordinates: [  0.6274486500000001,  0.8725513499999999,  0.1274486500000000 ]
  mass: 137.327000
- symbol: Ba # 78
  coordinates: [  0.8725513499999999,  0.1274486500000000,  0.6274486500000001 ]
  mass: 137.327000
- symbol: Ba # 79
  coordinates: [  0.1274486500000000,  0.6274486500000001,  0.8725513499999999 ]
  mass: 137.327000
- symbol: Ba # 80
  coordinates: [  0.3725513500000000,  0.3725513500000000,  0.3725513500000000 ]
  mass: 137.327000
- symbol: Ba # 81
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 82
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 137.327000
- symbol: Ba # 83
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 137.327000
- symbol: Ba # 84
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 137.327000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
Citation¶

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.